Information card for entry 4120685

Structure parameters

• Formula: C56 H55 Cl O8 P2 Pd
• Calculated formula: C56 H55 Cl O8 P2 Pd
• SMILES: [Pd]12([P](c3c4O[C@]56Oc7c(C[C@@H]6CCC[C@H]5Cc4ccc3)cccc7[P](c3ccccc3)(c3ccccc3)C[C]1(=[C]2(C(=O)OCC)C(=O)OCC)C(=O)OCC)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Spiroketal-based diphosphine ligands in pd-catalyzed asymmetric allylic amination of morita-baylis-hillman adducts: exceptionally high efficiency and new mechanism.
• Authors of publication: Wang, Xiaoming; Guo, Peihua; Han, Zhaobin; Wang, Xubin; Wang, Zheng; Ding, Kuiling
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 1
• Pages of publication: 405 - 411
• a: 11.3703 ± 0.0005 Å
• b: 18.4887 ± 0.001 Å
• c: 13.6456 ± 0.0008 Å
• α: 90°
• β: 113.629 ± 0.003°
• γ: 90°
• Cell volume: 2628.1 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 416 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1837
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No